Targeting mitochondria with hydrogen sulfide donors

Decreased biosynthesis of hydrogen sulfide is found in a range of disease states. In cell based assays, hydrogen sulfide can prevent oxidant-induced cell damage. Together, these findings suggest that strategies to increase hydrogen sulfide bioavailability may have potential in the treatment of disease states such as hypertension and diabetes.

A recent article published in MedChemComm reports the synthesis of a hydrogen sulfide donor molecule coupled to a triphenylphosphonium cation (AP39).

The effects of this molecule on oxidative stress were compared against a compound with known vasodilatory activity in a cellular model. Lipophilic cation, such as the triphenylphosphonium cation, can accumulate within mitochondria (the main source of detrimental oxidant production within cells). The cytoprotective potency of the synthesised compound was greater than that of the comparator, suggesting that compounds capable of delivering hydrogen sulfide to mitochondria may have therapeutic potential.

AP39 [(10-oxo-10-(4-(3-thioxo-3H-1,2-dithiol-5-yl)- phenoxy)decyl)triphenylphosphonium bromide] a mitochondria-targeted hydrogen sulfide donor

The synthesis and functional evaluation of a mitochondria-targeted hydrogen sulfide donor, (10-oxo-10-(4-(3-thioxo-3H-1,2-dithiol-5-yl)phenoxy)decyl)triphenylphosphonium bromide (AP39)
Sophie Le Trionnaire, Alexis Perry, Bartosz Szczesny, Csaba Szabo, Paul G. Winyard, Jacqueline L. Whatmore, Mark E. Wood and Matthew Whiteman
Med. Chem. Commun., 2014, DOI: 10.1039/C3MD00323J, Concise Article

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Q1 Top Ten most accessed MedChemComm articles

Please take a look at the following articles which were the Top Ten most accessed during January, February and March!

Minisci reactions: Versatile CH-functionalizations for medicinal chemists
Matthew A. J. Duncton  
Med. Chem. Commun., 2011,2, 1135-1161
DOI: 10.1039/c1md00134e

Amidines bearing benzofuroxan or benzimidazole 1,3-dioxide core scaffolds as Trypanosoma cruzi-inhibitors: structural basis for their interactions with cruzipain
Alicia Merlino, Diego Benitez, Nuria E. Campillo, Juan A. Páez, Luzineide W. Tinoco, Mercedes González and Hugo Cerecetto  
Med. Chem. Commun., 2012,3, 90-101
DOI: 10.1039/c1md00223f

Discovery of BET bromodomain inhibitors and their role in target validation
S. Müller and S. Knapp
Med. Chem. Commun., 2014,5, 288-296
DOI: 10.1039/c3md00291h

Metabolism-guided drug design
Antonia F. Stepan, Vincent Mascitti, Kevin Beaumont and Amit S. Kalgutkar
Med. Chem. Commun., 2013,4, 631-652
DOI: 10.1039/c2md20317k

3-Hydroxylation of the polycyclic tetramate macrolactam in the biosynthesis of antifungal HSAF from Lysobacter enzymogenes C3
Yaoyao Li, Justin Huffman, Yu Li, Liangcheng Du and Yuemao Shen
Med. Chem. Commun., 2012,3, 982-986
DOI: 10.1039/c2md20026k

Affinity-based target identification for bioactive small molecules
Makoto Kawatani and Hiroyuki Osada
Med. Chem. Commun., 2014,5, 277-287
DOI: 10.1039/c3md00276d

Fragment growing to retain or alter the selectivity of anchored kinase hinge-binding fragments
Charlotte E. Allen, Amanda J. Welford, Thomas P. Matthews, John J. Caldwell and Ian Collins  
Med. Chem. Commun., 2014,5, 180-185
DOI: 10.1039/c3md00308f

Ambient mass spectrometry technologies for the detection of falsified drugs
María J. Culzoni, Prabha Dwivedi, Michael D. Green, Paul N. Newton and Facundo M. Fernández  
Med. Chem. Commun., 2014,5, 9-19
DOI: 10.1039/c3md00235g

Microwave-assisted synthesis of N-heterocycles in medicinal chemistry
Davide Garella, Emily Borretto, Antonella Di Stilo, Katia Martina, Giancarlo Cravotto and Pedro Cintas  
Med. Chem. Commun., 2013,4, 1323-1343
DOI: 10.1039/c3md00152k

Target validation using in-cell small molecule clickable imaging probes
Brahma Ghosh and Lyn H. Jones
Med. Chem. Commun., 2014,5, 247-254
DOI: 10.1039/c3md00277b

If you have any thoughts or comments on any of these articles, please leave these in the comment box below!

Fancy submitting an article to MedChemComm? Submit to us here today!

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Medicinal Chemistry Winners of RSC Awards

Congratulations to all of the recently announced Royal Society of Chemistry Prize and Award winners for 2014.

Below are the winners related to medicinal chemistry, taken from the full list of winners

Professor Wilfred van der Donk, winner of the Royal Society of Chemistry Bioorganic Chemistry Award 2014Bioorganic Chemistry Award 2014 Winner

Professor Wilfred van der Donk, University of Illinois at Urbana-Champaign

For his creative work on the chemistry, biosynthesis and mechanistic enzymology of the cyclic peptide and phosphonate classes of antibiotics.

Professor David Spring winner of the Royal Society of Chemistry Corday-Morgan Prize 2014Corday-Morgan Prize 2014 Winner

Professor David Spring, University of Cambridge

For his contributions to chemistry-driven drug discovery through his work in diversity-oriented synthesis and chemical biology.

Professor Chas Bountra winner of the Royal Society of Chemistry Rita and John Cornforth Award 2014Rita and John Cornforth Award 2014 Winner

Professor Chas Bountra, Structural Genomics Consortium, University of Oxford

For world leading collaborative research across the disciplines of structural biology, medicinal chemistry, chemical biology and enzymology towards understanding and exploiting the potential of epigenetics as a target family for future drug discovery.

Dr Matthew Fuchter winner of the Royal Society of Chemistry Harrison-Meldola Memorial Prize 2014Harrison-Meldola Memorial Prize 2014 Winner

Dr Matthew Fuchter, Imperial College London

For his contribution to the study of epigenetic processes in disease and his insights into chiral aromatic compounds, particularly those with helical chirality.

Dr Edward Tate the winner of the Royal Society of Chemistry Norman Heatley Award 2014Norman Heatley Award 2014 Winner

Dr Edward Tate, Imperial College London

For his contributions to the area of antimalarial drug discovery and for pioneering the application of chemical proteomics and its implementation in the identification of novel therapeutic targets

Professor Gurdyal Besra winner of the Royal Society of Chemistry Jeremy Knowles Award 2014Jeremy Knowles Award 2014 Winner

Professor Gurdyal Besra, University of Birmingham

For his contributions to our understanding of the basic chemistry and biochemistry of the cell wall of Mycobacterium tuberculosis, and his ground-breaking work in the area of tuberculosis T-cell antigens and the CD1 antigen presentation pathway.

Professor Roger Griffin winner of the Royal Society of Chemistry George and Christine Sosnovsky Award in Cancer Therapy 2014George and Christine Sosnovsky Award in Cancer Therapy 2014 Winner

Professor Roger Griffin, Newcastle University

For his major contributions to the discovery of inhibitors of proteins involved in the cell cycle and DNA repair, particularly poly-ADP-ribose polymerase, DNA-dependent protein kinase and cyclin-dependent kinases.

To celebrate these, and all the other award winners,  we are delighted to present this web-collection highlighting some of the best research by this year’s winners. Free access until 6th June 2014.

Did you know?

An incredible 47 previous winners of the Royal Society of Chemistry’s Awards have gone on to win Nobel Prizes for their pioneering work, including Harry Kroto, Fred Sanger and Linus Pauling. Indeed, one of the 2012 Royal Society of Chemistry Prize winners, Arieh Warshel, was awarded the Nobel Prize in Chemistry last year.

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Q4 Top Ten most accessed MedChemComm articles

During October, November and December, the following articles were the Top Ten most accessed:

Repairing faulty genes by aminoglycosides: Identification of new pharmacophore with enhanced suppression of disease-causing nonsense mutations
Jeyakumar Kandasamy, Dana Atia-Glikin, Valery Belakhov and Timor Baasov
Med. Chem. Commun., 2011,2, 165-171
DOI: 10.1039/c0md00195c

Recent applications of multicomponent reactions in medicinal chemistry
Paul Slobbe, Eelco Ruijter and Romano V. A. Orru
Med. Chem. Commun., 2012,3, 1189-1218
DOI: 10.1039/c2md20089a

Minisci reactions: Versatile CH-functionalizations for medicinal chemists
Matthew A. J. Duncton
Med. Chem. Commun., 2011,2, 1135-1161
DOI: 10.1039/c1md00134e

Development and evaluation of selective, reversible LSD1 inhibitors derived from fragments
James R. Hitchin, Julian Blagg, Rosemary Burke, Samantha Burns, Mark J. Cockerill, Emma E. Fairweather, Colin Hutton, Allan M. Jordan, Craig McAndrew, Amin Mirza, Daniel Mould, Graeme J. Thomson, Ian Waddell and Donald J. Ogilvie
Med. Chem. Commun., 2013,4, 1513-1522
DOI: 10.1039/c3md00226h

Design, synthesis and antiproliferative activity of indole analogues of indanocine
Gemma A. Tunbridge, Joseph Oram and Lorenzo Caggiano
Med. Chem. Commun., 2013,4, 1452-1456
DOI: 10.1039/c3md00200d

Gd(iii) chelates for MRI contrast agents: from high relaxivity to “smart”, from blood pool to blood–brain barrier permeable
Chang-Tong Yang and Kai-Hsiang Chuang
Med. Chem. Commun., 2012,3, 552-565
DOI: 10.1039/c2md00279e

Microwave-assisted synthesis of N-heterocycles in medicinal chemistry
Davide Garella, Emily Borretto, Antonella Di Stilo, Katia Martina, Giancarlo Cravotto and Pedro Cintas
Med. Chem. Commun., 2013,4, 1323-1343
DOI: 10.1039/c3md00152k

Diaryl- and triaryl-pyrrole derivatives: inhibitors of the MDM2–p53 and MDMX–p53 protein–protein interactions
Tim J. Blackburn, Shafiq Ahmed, Christopher R. Coxon, Junfeng Liu, Xiaohong Lu, Bernard T. Golding, Roger J. Griffin, Claire Hutton, David R. Newell, Stephen Ojo, Anna F. Watson, Andrey Zaytzev, Yan Zhao, John Lunec and Ian R. Hardcastle
Med. Chem. Commun., 2013,4, 1297-1304
DOI: 10.1039/c3md00161j

Metabolism-guided drug design
Antonia F. Stepan, Vincent Mascitti, Kevin Beaumont and Amit S. Kalgutkar
Med. Chem. Commun., 2013,4, 631-652
DOI: 10.1039/c2md20317k

Synthesis and antiproliferative activity of some 3-(pyrid-2-yl)-pyrazolines
Alexander Ciupa, Paul A. De Bank, Mary F. Mahon, Pauline J. Wood and Lorenzo Caggiano
Med. Chem. Commun., 2013,4, 956-961
DOI: 10.1039/c3md00077j

Do you have any comments or thoughts on any of these articles? Please leave these in the comment box below!

If you would like to submit an article to MedChemComm, please visit our submission site!

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Some HOT MedChemComm articles for March

Emerging classes of armed antibody therapeutics against cancer
Christian Hess, Dario Venetz and Dario Neri  
Med. Chem. Commun., 2014,5, 408-431
DOI: 10.1039/C3MD00360D

Emerging classes of armed antibody therapeutics against cancer

Free to access until 25th April


Cysteine-reactive chemical probes based on a modular 4-aminopiperidine scaffold
Shalise M. Couvertier and Eranthie Weerapana
Med. Chem. Commun., 2014,5, 358-362
DOI: 10.1039/C3MD00289F

Cysteine-reactive chemical probes based on a modular 4-aminopiperidine scaffold

Free to access until 25th April

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Overcoming the Bottlenecks in Drug Discovery and Development

Overcoming the Bottlenecks in Drug Discovery and Development
20-21 March 2014
DSIN-Ranbaxy, Gurgaon, India
http://rsc.li/rsc-dsin

  • Poster abstract deadline – Coming soon, Saturday 15 February 2014!
  • Registration deadline - 01 March 20014

Our next medicinal chemistry conference titled Overcoming the Bottlenecks in Drug Discovery and Development will be held in Gurgaon, India from 20-21 March 2014. This conference is co-organised by the Royal Society of Chemistry (RSC), Daiichi Sankyo India Pharma Private Limited (DSIN) and Ranbaxy Laboratories Limited (RLL). Join  academics and industrialists from across the globe for this innovative event which will explore the current obstacles in modern drug discovery and showcase the scientific advances being used to overcome these challenges. Find out more about the speakers and programme.

We would like to take this opportunity to encourage you to submit a poster to present your work at the conference. Abstracts are invited within any of the following themes:
• Biological target identification
• Chemical hit identification
• Pharmaceutical research
• Chemical hit-to-lead optimization
Posters will be displayed throughout the meeting and a select number of poster presenters will be invited to present their research during the short oral poster session (5 minutes per presentation) which will be held on the 21 March 2014.

To register and for further information, please visit the conference webpage.

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MedChemComm at conferences in 2014

A selection of conferences the journal will be attending in 2014

 

Dr Richard Kelly, Managing Editor

Dr Marie Cote, Deputy Editor

The  MedChemComm team will be attending a number of conferences in 2014 and we would be delighted to meet you there.

We’re also the team behind MedChemComm’s sister journals Organic & Biomolecular Chemistry , Natural Product Reports, and the latest addition to the portfolio, Toxicology Research, so we’ll happily discuss your interdisciplinary research work. In fact, many of our authors choose to publish their research across all of these titles.

Here are just some of the conferences where you can meet us in the coming months:


GRC marine natural products 2-7 March Ventura, CA, USA – Meet Rich

Society of Toxicology annual meeting 23-27 March Phoenix, USA – Meet Marie

National Organic Symposium Trust 11-14 April Agra, India – Meet Rich

ISMSC-9 7-11 June Shanghai, China – Meet Marie

GRC Bioorganic Chemistry 8-13 June Proctor Academy, USA – Meet Rich

BOSS XIV 13-18 July Louvain-la-Neuve, Belgium – Meet Marie

Fall ACS meeting 10-14 August San Francisco, USA – Meet Rich

Gregynog Young Chemists’ Workshop 10-12 September Gregynog, Wales – Meet Marie

EFMC-ISMC 7-10 September Lisbon, Portugal – Meet Rich

Eurotox 7-9 September Edinburgh, UK – Meet Marie

Let us know if you are planning on attending any of these meetings, as we would be happy to meet you there!

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MedChemComm call for papers: Epigenetics themed issue

MedChemComm themed issue: Epigenetics

Guest Editors: Dr Mark Bunnage (Pfizer) and Prof. James E. Bradner (Harvard Medical School)

Submission Deadline: 16th June 2014

Submissions are now open for a high-profile themed issue on Epigenetics. The scope of the issue covers all areas of epigenetics within medicinal chemistry.

New research in MedChemComm is published as Concise Articles: flexible articles that have no strict page limits or formatting requirements. Manuscripts can be submitted in any reasonable format using our submission system. Template is not required. Please indicate that it is for the Epigenetics themed issue in the comments to the editor field. The level of quality of this issue will be high, and all manuscripts will undergo the journal’s normal peer review process.

The deadline for submissions to the themed issue is 16th June 2014, although submissions before this date are of course welcomed.

If you would like to contribute to this issue please contact the Editorial Office.

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MedChemComm winners at the 7th BMCS Symposium

Congratulations to Duncan Hay and James Clulow, winners of the MedChemComm prizes at the 7th Biological and Medicinal Chemistry Symposium.

Duncan (University of Oxford), won the prize for best oral presentation for his research on SGC-CBP30, a chemical probe for CBP/p300 bromodomains while James (Imperial College London) won the prize for best poster for his research into using quantitative activity-based chemical proteomics to explore the targets of electrophilic natural products.

The symposium, organised by the Royal Society of Chemistry’s Biological & Medicinal Chemistry interest group, was held in Cambridge on 13th December 2013.

BMCS Committee Member Dave Alker presents awards to Duncan Hay (above) and James Clulow (below)

 

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A Focus On Computer-Aided Drug Discovery

A collection of articles and books related to computer-aided drug discovery. Articles are free to access until 7 February 2014.

A recent workshop on the role of computer aided drug discovery was jointly held by the Royal Society of Chemistry and the Biochemical Society with the aim of aiding collaborations between biological scientists and computational chemists.

Following this workshop we have brought together a collection of articles and books that highlight recent research on computer-aided drug discovery and related areas. Below is a slection from across the Royal Society of Chemistry and you can also find a collection of articles from the Biochemical Society HERE…

All of the Communications, Papers and Reviews below are free to access until 7 February 2014.

Books
(PDFs of the front matter, table of contents and first chapter are free to view.)

Drug Design Strategies: Quantitative ApproachesPhysico-Chemical and Computational Approaches to Drug Discovery
Editors: Javier Luque, Xavier Barril

Drug Design Strategies
Editors: David J Livingstone, Andrew M Davis

Innovations in Biomolecular Modeling and Simulations: Volume 2:

Chapter 11 – Structure-based Design Technology CONTOUR and its Application to Drug Discovery
Zhijie Liu, Peter Lindblom, David A. Claremon and Suresh B. Singh

Chapter 12 – Molecular Simulation in Computer-aided Drug Design: Algorithms and Applications
Robert V. Swift and Rommie E. Amaro

Chapter 13– Computer-aided Drug Discovery: Two Antiviral Drugs for HIV/AIDS
J. Andrew McCammon

G Protein-Coupled Receptors: From Structure to Function:

Chapter 18 – Structure-based Virtual Screening for Ligands of G Protein-coupled Receptors
Stefano Costanzi

Reviews

Informatic strategies for the discovery of polyketides and nonribosomal peptides
Chad Johnston, Ashraf Ibrahim and Nathan Magarvey
Med. Chem. Commun., 2012, DOI: 10.1039/C2MD20120H, Review Article

Molecular docking for virtual screening of natural product databases
Dik-Lung Ma, Daniel Shiu-Hin Chan and Chung-Hang Leung
Chem. Sci., 2011, DOI: 10.1039/C1SC00152C, Minireview

Approaches to discover non-ATP site kinase inhibitors
Lori Krim Gavrin and Eddine Saiah
Med. Chem. Commun., 2013, DOI: 10.1039/C2MD20180A, Review Article

Drug repositioning by structure-based virtual screening
Dik-Lung Ma, Daniel Shiu-Hin Chan and Chung-Hang Leung
Chem. Soc. Rev., 2013, DOI: 10.1039/C2CS35357A, Review Article

Selective inhibition of the unfolded protein response: targeting catalytic sites for Schiff base modification
Susana M. Tomasio, Heather P. Harding, David Ron, Benedict C. S. Cross and Peter J. Bond
Mol. BioSyst., 2013, DOI: 10.1039/C3MB70234K, Review Article

Network-based drug repositioning
Zikai Wu, Yong Wang and Luonan Chen
Mol. BioSyst., 2013, DOI: 10.1039/C3MB25382A, Review Article


Communications and Papers

Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein–protein interactions
Philipp Thiel, Lars Röglin, Nicole Meissner, Sven Hennig, Oliver Kohlbacher and Christian Ottmann
Chem. Commun., 2013, DOI: 10.1039/C3CC44612C, Communication

Plugging the explicit σ-holes in molecular docking
Michal Kolář, Pavel Hobza and Agnieszka K. Bronowska
Chem. Commun., 2013, DOI: 10.1039/C2CC37584B, Communication

Fragments to link. A multiple docking strategy for second site binders
Márton Vass and György M. Keserű
Med. Chem. Commun., 2013, DOI: 10.1039/C2MD20267K, Concise Article

A rapid identification of hit molecules for target proteins via physico-chemical descriptors
Goutam Mukherjee and B. Jayaram
Phys. Chem. Chem. Phys., 2013, DOI: 10.1039/C3CP44697B, Paper

Discovery of novel inhibitors for human farnesyltransferase (hFTase) via structure-based virtual screening
Xiaojuan Yu, Xue Zhao, Lili Zhu, Chuanxin Zou, Xiaofeng Liu, Zhenjiang Zhao, Jin Huang and Honglin Li
Med. Chem. Commun., 2013,DOI: 10.1039/C3MD00058C, Concise Article

Prediction of chemical–protein interactions: multitarget-QSAR versus computational chemogenomic methods
Feixiong Cheng, Yadi Zhou, Jie Li, Weihua Li, Guixia Liu and Yun Tang
Mol. BioSyst., 2012, DOI: 10.1039/C2MB25110H, Paper

Identification of novel inhibitors of p53–MDM2 interaction facilitated by pharmacophore-based virtual screening combining molecular docking strategy
Weisi Wang, Xiaolei Zhu, Xueqin Hong, Lin Zheng, Hong Zhu and Yongzhou Hu
Med. Chem. Commun., 2013, DOI: 10.1039/C2MD20208E, Concise Article

Predicting cancer drug mechanisms of action using molecular network signatures
Justin R. Pritchard, Peter M. Bruno, Michael T. Hemann and Douglas A. Lauffenburger
Mol. BioSyst., 2013, DOI: 10.1039/C2MB25459J, Paper

Prospective use of molecular field points in ligand-based virtual screening: efficient identification of new reversible Cdc25 inhibitors
James C. Collins, Alan Armstrong, Kathryn L. Chapman, Hayley C. Cordingley, Albert A. Jaxa-Chamiec, Katie E. Judd, David J. Mann, Katherine A. Scott, Catherine J. Tralau-Stewart and Caroline M. R. Low
Med. Chem. Commun., 2013, DOI: 10.1039/C3MD00047H, Concise Article

Discovery of Rho-kinase inhibitors by docking-based virtual screening
Mingyun Shen, Huidong Yu, Youyong Li, Pixu Li, Peichen Pan, Shunye Zhou, Liling Zhang, Shang Li, Simon Ming-Yuen Lee and Tingjun Hou
Mol. BioSyst., 2013, DOI: 10.1039/C3MB00016H, Paper

Prediction of adverse drug reactions by a network based external link prediction method
Jiao Lin, Qifan Kuang, Yizhou Li, Yongqing Zhang, Jing Sun, Zhanling Ding and Menglong Li
Anal. Methods, 2013, DOI: 10.1039/C3AY41290C, Paper

Targeting the inactive conformation of protein kinases: computational screening based on ligand conformation
Pascal Bonnet, Daniel Mucs and Richard A. Bryce
Med. Chem. Commun., 2012, DOI: 10.1039/C1MD00256B, Concise Article

Structure-oriented bioinformatic approach exploring histidine-rich clusters in proteins
Shujian Cun, Yau-Tsz Lai, Yuen-Yan Chang and Hongzhe Sun
Metallomics, 2013, DOI: 10.1039/C3MT00026E, Concise Article

Rational design of small modified peptides as ACE inhibitors
Daniel G. Silva, Matheus P. Freitas, Elaine F. F. da Cunha, Teodorico C. Ramalho and Cleiton A. Nunes
Med. Chem. Commun., 2012, DOI: 10.1039/C2MD20214J, Concise Article

Development of a novel class of B-RafV600E-selective inhibitors through virtual screening and hierarchical hit optimization
Xiangqian Kong, Jie Qin, Zeng Li, Adina Vultur, Linjiang Tong, Enguang Feng, Geena Rajan, Shien Liu, Junyan Lu, Zhongjie Liang, Mingyue Zheng, Weiliang Zhu, Hualiang Jiang, Meenhard Herlyn, Hong Liu, Ronen Marmorstein and Cheng Luo
Org. Biomol. Chem., 2012, DOI: 10.1039/C2OB26081F, Paper

Computational design of a thermostable mutant of cocaine esterase via molecular dynamics simulations
Xiaoqin Huang, Daquan Gao and Chang-Guo Zhan
Org. Biomol. Chem., 2011, DOI: 10.1039/C0OB00972E, Paper

Structure determinants of indolin-2-on-3-spirothiazolidinones as MptpB inhibitors: An in silico study
Yinfeng Yang, Jinghui Wang, Yan Li, Wei Xiao, Zhenzhong Wang, Jingxiao Zhang, Weimin Gao, Shuwei Zhang and Ling Yang
Soft Matter, 2013, DOI: 10.1039/C3SM51995C, Paper

Synthesis of novel PPARα/γ dual agonists as potential drugs for the treatment of the metabolic syndrome and diabetes type II designed using a new de novo design program PROTOBUILD
Yushma Bhurruth-Alcor, Therese Røst, Michael R. Jorgensen, Christos Kontogiorgis, Jon Skorve, Robert G. Cooper, Joseph M. Sheridan, William D. O. Hamilton, Jonathan R. Heal, Rolf K. Berge and Andrew D. Miller
Org. Biomol. Chem., 2011, DOI: 10.1039/C0OB00146E, Paper

Anticancer loading and controlled release of novel water-compatible magnetic nanomaterials as drug delivery agents, coupled to a computational modeling approach
Pierre Dramou, Pengli Zuo, Hua He, Lien Ai Pham-Huy, Wenyue Zou, Deli Xiao, Chuong Pham-Huy and Theophilus Ndorbor
J. Mater. Chem. B, 2013, DOI: 10.1039/C3TB20502A, Paper

An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and π–π interactions in driving cocrystallisation of indomethacin and nicotinamide
Dmytro V. Dudenko, Jonathan R. Yates, Kenneth D. M. Harris and Steven P. Brown
CrystEngComm, 2013, DOI: 10.1039/C3CE41240G, Paper

Modelling the possible bioactivity of ellagitannin-derived metabolites. In silico tools to evaluate their potential xenoestrogenic behavior
Luca Dellafiora, Pedro Mena, Pietro Cozzini, Furio Brighenti and Daniele Del Rio
Food Funct., 2013,4, DOI: 10.1039/C3FO60117J, Paper

Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals
H. C. Stephen Chan, John Kendrick, Marcus A. Neumann and Frank J. J. Leusen
CrystEngComm, 2013, DOI: 10.1039/C3CE40107C, Paper

You may also be interested in the upcoming Faraday Discussion on Molecular Simulations and Visualization in 2014 – Find out more here…

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